QMMM

From NWChem

Questions related to QM/MM calculations

Announcement's	Replies	Views	Last Action
Sticky: NWChem 6.6 available for download Started By : Edoapra	0	2443	Oct 20th 3:12 pm Edoapra

Jump to page 12345Next 25Last

Thread Title	Replies	Views	Last Action
Reliable frequency and Raman for some specific states. Started By : Jiangwr14	1	34	Jan 9th 4:11 pm Niri
How I may vizualize moleclar motion in Pymol after QMMM dynamics Started By : KAZat	0	111	Dec 15th 5:30 am KAZat
QM/MM prepare does not recognize ligand in protein Started By : Cvaldez812	0	108	Nov 16th 3:15 pm Cvaldez812
QMMM without MM - ab initio MD Started By : Mdsimulation	0	169	Oct 20th 9:20 am Mdsimulation
ONE quantum atom moves away during prepare for a qmmm job Started By : Pedro.deira	0	93	Oct 20th 3:44 am Pedro.deira
qmmm xyz files from region directive Started By : Pd	1	175	Oct 20th 2:03 am Pedro.deira
NEB_QM/MM calculation. Topology error Started By : Kot-addidass	1	2329	Jun 23rd 12:59 am Steven yang
Normal mode viewer? Started By : Mhiranya	0	552	Jun 11th 1:23 pm Mhiranya
TiO2 MD simulation Started By : Edoapra	5	2134	Mar 16th 7:35 am Saeed1
QMMM with solvents other than water Started By : Alchemist	0	1174	Jan 26th 9:41 pm Alchemist
Functional group Started By : Naseem	0	1081	Dec 24th 4:30 am Naseem
minor bug in QM/MM NEB code Started By : Jkarp1	0	1341	Dec 1st 11:53 am Jkarp1
Task qmmm dft optimization Started By : Steven yang	0	1232	Nov 18th 4:24 am Steven yang
xyzi files of free energy calculation Started By : Saturday	0	1172	Oct 27th 11:58 pm Saturday
Partial Occupancy NWPW Calculation Started By : Kperkins	0	1117	Oct 18th 10:07 am Kperkins
problems defining QM region Started By : Pobmugoj	3	1427	Sep 22nd 11:32 pm Zll
dft energy gradients error in qm/mm dft dynamics Started By : Zll	1	1520	Sep 14th 5:06 pm Zll
QMMM output without QM part Started By : Guillaume	1	1703	Aug 28th 12:26 pm Guillaume
Restarting an ONIOM optimization and frequency calculation Started By : Mhiranya	0	1254	Jul 21st 5:02 am Mhiranya
Running ONIOM Started By : Mhiranya	2	1368	Jul 10th 7:04 pm Mhiranya
running QM/MM optimization Started By : Jkarp1	1	1813	Jul 7th 12:08 pm Jkarp1
QM region input Started By : Guillaume	14	1728	Jun 12th 11:32 pm Guillaume
onion with DFT and MCSCF failed Started By : Spataru	5	1947	May 12th 12:59 pm Tspataru
free energy topology file error Started By : Shipenn	0	1598	Mar 7th 3:03 pm Shipenn
Input File ONIOM/QMMM Started By : Norbertokv	4	2301	Mar 1st 5:34 pm Spataru

Forum >> NWChem's corner >> QMMM

Jump to page 12345Next 25Last

Who's here now Members 0 Guests 1 Bots/Crawler 0

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC

Search

Navigation

SEARCH

TOOLBOX

LANGUAGES

Forum Menu

QMMM

From NWChem

Toolbox